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U4SeS6

Alexandria ALEX

Alex-ID: agm003661798 · Space group: P-6m2 (#187)

Basic Information

Formula
U4SeS6
Alex-ID
agm003661798
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
228.65
ų
Cell a
3.7621
Å
Cell b
8.3772
Å
Cell c
8.3772
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4SeS6
U
4.00 · 36.4%
Se
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-1.7364
eV/atom
Corrected total energy
-92.5081
eV
Raw total energy
-88.5274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
19.1260
Total magnetisation
9.3944
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

USeS U2S3 US2

Computed at

2022-04-08 13:35:18.039244

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661798).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003661798
data_agm003661798
_cell_length_a     3.76212
_cell_length_b     8.37722
_cell_length_c     8.37722
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.64571
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  U1 U 0.50000 0.82772 0.65544 1.00000
  U2 U 0.50000 0.34456 0.17228 1.00000
  U3 U 0.50000 0.82772 0.17228 1.00000
  U4 U 0.00000 0.33333 0.66667 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.54142 0.08283 1.00000
  S2 S 0.50000 0.60548 0.80274 1.00000
  S3 S 0.00000 0.54142 0.45858 1.00000
  S4 S 0.00000 0.91717 0.45858 1.00000
  S5 S 0.50000 0.19726 0.80274 1.00000
  S6 S 0.50000 0.19726 0.39452 1.00000
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